3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

C32H25BrCl3FN2O — CID 58079750

IUPAC3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1
InChIInChI=1S/C32H25BrCl3FN2O/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(38-40-31)22-12-13-24(25(33)14-22)32(37)18-39(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30H,17-19H2,1H3
InChIKeyCKHVZNPYFOIRLJ-UHFFFAOYSA-N
MW658.83 g/mol
LogP9.72
Rot. Bonds6

About 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (PubChem CID 58079750) has the molecular formula C32H25BrCl3FN2O and a molecular weight of 658.83 g/mol. Its IUPAC name is 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
PubChem CID58079750
Molecular FormulaC32H25BrCl3FN2O
Molecular Weight658.83 g/mol
Exact Mass656.02
IUPAC Name3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1
InChIInChI=1S/C32H25BrCl3FN2O/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(38-40-31)22-12-13-24(25(33)14-22)32(37)18-39(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30H,17-19H2,1H3
InChIKeyCKHVZNPYFOIRLJ-UHFFFAOYSA-N
XLogP9.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The IUPAC name of 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (CID 58079750) is 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1.
What is the InChIKey of 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The InChIKey is CKHVZNPYFOIRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrCl3FN2O/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(38-40-31)22-12-13-24(25(33)14-22)32(37)18-39(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30H,17-19H2,1H3.
What are the key properties of 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole has a molecular weight of 658.83 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)-3-bromophenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is sourced from PubChem (CID 58079750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).